MMsINC Database Search


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MMsINC code: MMs02794708

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cnc(NCc2cccnc2)cc1-c1ccccc1

InChI:

InChI=1/C16H14N4/c1-2-6-14(7-3-1)15-9-16(20-12-19-15)18-11-13-5-4-8-17-10-13/h1-10,12H,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4438 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.3004	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.0385149	Sterimol/B1: 3.00006	Sterimol/B2: 3.45824	Sterimol/B3: 3.77971
Sterimol/B4: 7.50685	Sterimol/L: 16.7543

Surface and Volume Properties
Accessible surface: 514.444	Positive charged surface: 331.799	Negative charged surface: 177.109	Volume: 261.375
Hydrophobic surface: 403.934	Hydrophilic surface: 110.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.